3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione

C15H24O3 — CID 139303678

IUPAC3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione
SMILESC/C(=C\C1CC(=O)OC1=O)CC(C)(C)CC(C)C
InChIInChI=1S/C15H24O3/c1-10(2)8-15(4,5)9-11(3)6-12-7-13(16)18-14(12)17/h6,10,12H,7-9H2,1-5H3/b11-6+
InChIKeyISNLYZPZSKCJQV-IZZDOVSWSA-N
MW252.35 g/mol
LogP3.48
Rot. Bonds5

About 3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione

3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione (PubChem CID 139303678) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione
PubChem CID139303678
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione
SMILESC/C(=C\C1CC(=O)OC1=O)CC(C)(C)CC(C)C
InChIInChI=1S/C15H24O3/c1-10(2)8-15(4,5)9-11(3)6-12-7-13(16)18-14(12)17/h6,10,12H,7-9H2,1-5H3/b11-6+
InChIKeyISNLYZPZSKCJQV-IZZDOVSWSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione?
The IUPAC name of 3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione (CID 139303678) is 3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione is C/C(=C\C1CC(=O)OC1=O)CC(C)(C)CC(C)C.
What is the InChIKey of 3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione?
The InChIKey is ISNLYZPZSKCJQV-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)8-15(4,5)9-11(3)6-12-7-13(16)18-14(12)17/h6,10,12H,7-9H2,1-5H3/b11-6+.
What are the key properties of 3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione?
3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione has a molecular weight of 252.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione is sourced from PubChem (CID 139303678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).